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Experimental and Theoretical Study on Cation–π Interaction of the Potassium Cation with [2.2.2]Paracyclophane

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Abstract

By using electrospray ionization mass spectrometry, it was proven experimentally that the univalent potassium cation (K+) forms with [2.2.2]paracyclophane (C24H24) the cationic cluster [K(C24H24)]+. Further, applying quantum chemical DFT calculations, the most probable structure of the [K(C24H24)]+ complex was derived. In the resulting complex with a symmetry very close to C 3, the “central” cation K+, fully located in the cavity of the parent [2.2.2]paracyclophane ligand, is coordinated to all three benzene rings of [2.2.2]paracyclophane via cation–π interaction. Finally, the interaction energy, E(int), of the considered cation–π complex [K(C24H24)]+ was found to be − 614.8 kJ mol−1, confirming the formation of this fascinating complex species as well. It means that the [2.2.2]paracyclophane ligand can be considered as an effective receptor for the potassium cation in the gas phase.

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Acknowledgements

This work was supported by the Grant Agency of Faculty of Environmental Sciences, Czech University of Life Sciences, Prague, Project No.: 42900/1312/3114 entitled “Environmental Aspects of Sustainable Development of Society”, as well as by the Czech Ministry of Education, Youth, and Sports (Project MSMT No.: 20/2015).

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Authors and Affiliations

  1. Faculty of Environmental Sciences, Czech University of Life Sciences, Prague, Kamýcká 129, 165 21, Prague 6-Suchdol, Czech Republic

    Emanuel Makrlík

  2. University of Chemistry and Technology, Prague, Technická 5, 166 28, Prague 6, Czech Republic

    David Sýkora, Stanislav Böhm & Petr Vaňura

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  1. Emanuel Makrlík
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  2. David Sýkora
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Correspondence to Emanuel Makrlík.

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Makrlík, E., Sýkora, D., Böhm, S. et al. Experimental and Theoretical Study on Cation–π Interaction of the Potassium Cation with [2.2.2]Paracyclophane. J Clust Sci 29, 21–25 (2018). https://doi.org/10.1007/s10876-017-1314-x

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